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CAS 1055995-87-3 4-bromo-N,N-diethyl-2-fluorobenzenesulfonamide molecular structure lightbox
CAS RN: 1055995-87-3

4-bromo-N,N-diethyl-2-fluorobenzenesulfonamide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260208 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINN907494
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1055995-87-3 / 4-bromo-N,N-diethyl-2-fluorobenzenesulfonamide

4-bromo-N,N-diethyl-2-fluorobenzenesulfonamide | 4-bromo-N,N-diethyl-2-fluorobenzene-1-sulfonamide | SCHEMBL3012009

Standard CAS: 1055995-87-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1055995-87-3
Multi CAS
No
Molecular Formula
C10H13BrFNO2S
Molecular Weight
310.190000
Exact Mass
308.983440
SMILES
CCN(CC)S(=O)(=O)C1=C(C=C(C=C1)Br)F
InChI
InChI=1S/C10H13BrFNO2S/c1-3-13(4-2)16(14,15)10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3
InChIKey
JEFFMFZCMMUXTG-UHFFFAOYSA-N
Synonyms
4-bromo-N,N-diethyl-2-fluorobenzenesulfonamide 4-bromo-N,N-diethyl-2-fluorobenzene-1-sulfonamide SCHEMBL3012009 JEFFMFZCMMUXTG-UHFFFAOYSA-N MFCD32206274

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
64.21
TPSA
37.38

LogP / Solubility

WLOGP
2.62
MLOGP
2.32
XLogP3
2.6
Consensus LogP
2.51
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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